Dear all:

    I study the absorption of gas molecule on carbon nanotubes. I am interested in the charge transfer of molecules. However, I don't know how? Is my method right or wrong?

Right now, I sum all mulliken charges of gas molecules. Is it right?

Or, the mulliken charge of nearest atom near CNTs is enough?

Or, there is another correct way to get the charge transfer.

Plz tell me the method or give me the link of reference or paper.

Thank you all